GENERAL INFO

Title: 000089712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -830.928302230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5527 -1.7840 -0.0161 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5581 -87.9797 -85.9120 -10.7210 -0.0995 -0.0270

JOB |

Energies

Energy Value Units
SCF Done: -830.928304842 Eh
Zero-point correction 0.326254 Eh
Thermal correction to Energy 0.343652 Eh
Thermal correction to Enthalpy 0.344597 Eh
Thermal correction to Gibbs Free Energy 0.278318 Eh
Sum of electronic and zero-point Energies -830.602051 Eh
Sum of electronic and thermal Energies -830.584652 Eh
Sum of electronic and thermal Enthalpies -830.583708 Eh
Sum of electronic and thermal Free Energies -830.649987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 1.7801 0.0045 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1960 -87.6918 -85.9116 9.8859 0.0231 0.0019

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